3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

C28H29ClN2O4S — CID 93167817

About 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide

3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (PubChem CID 93167817) has the molecular formula C28H29ClN2O4S and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• PubChem CID: 93167817
• Molecular Formula: C28H29ClN2O4S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.15
• IUPAC Name: 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
• SMILES: COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2cccc(Cl)c2)c1
• InChI: InChI=1S/C28H29ClN2O4S/c1-34-22-6-3-7-23(15-22)35-18-25-24-11-13-36-26(24)10-12-31(25)27(32)17-30(16-19-8-9-19)28(33)20-4-2-5-21(29)14-20/h2-7,11,13-15,19,25H,8-10,12,16-18H2,1H3/t25-/m0/s1
• InChIKey: NPYZTICXZIFGJN-VWLOTQADSA-N
• XLogP: 5.47
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The IUPAC name of 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide (CID 93167817) is 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide.

What is the SMILES notation for 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The canonical SMILES for 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is COc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)C(=O)c2cccc(Cl)c2)c1.

What is the InChIKey of 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

The InChIKey is NPYZTICXZIFGJN-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29ClN2O4S/c1-34-22-6-3-7-23(15-22)35-18-25-24-11-13-36-26(24)10-12-31(25)27(32)17-30(16-19-8-9-19)28(33)20-4-2-5-21(29)14-20/h2-7,11,13-15,19,25H,8-10,12,16-18H2,1H3/t25-/m0/s1.

What are the key properties of 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide?

3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 525.07 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(3-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 93167817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).